Cyhalothrin_CONF358_gas

Title:	Cyhalothrin_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455786
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF358_gas
Cl	2.661264	-2.972571	1.301519
F	5.151179	-3.839270	-1.546547
F	4.067848	-5.146189	-0.221945
F	5.505528	-3.760995	0.576362
O	-1.308746	-1.303798	0.341250
O	0.086591	0.416433	0.666793
O	-3.445038	4.020145	-0.124820
N	-3.993098	-2.430697	1.923431
C	1.173144	-0.653417	-2.088033
C	2.132406	-0.948432	-0.983268
C	0.692928	-1.354851	-0.823685
C	0.788959	0.779449	-2.364710
C	1.204176	-1.515563	-3.327279
C	3.181505	-1.981089	-1.129171
C	-0.161140	-0.633786	0.140729
C	3.482361	-2.883100	-0.205419
C	-2.319295	-0.615573	1.072034
C	4.562295	-3.915499	-0.352247
C	-3.016339	0.396981	0.194986
C	-3.246793	-1.646548	1.540380
C	-2.888377	1.747593	0.479960
C	-3.739403	-0.028408	-0.912856
C	-3.487018	2.683478	-0.356275
C	-4.336510	0.913218	-1.733763
C	-4.209391	2.266401	-1.466101
C	-2.387491	4.591460	0.526509
C	-1.070267	4.279204	0.215403
C	-2.678933	5.555600	1.479339
C	-0.044508	4.937997	0.874898
C	-1.642763	6.215264	2.122129
C	-0.323343	5.907064	1.827651
H	2.428856	-0.096381	-0.375746
H	0.455702	-2.405880	-0.942285
H	1.455172	1.196714	-3.121639
H	-0.229761	0.840829	-2.751484
H	0.853697	1.413806	-1.483914
H	1.945369	-1.144728	-4.038050
H	1.444013	-2.556817	-3.109152
H	0.234311	-1.499274	-3.825831
H	3.759276	-1.981349	-2.045965
H	-1.893649	-0.122240	1.951473
H	-2.315632	2.065444	1.341733
H	-3.844622	-1.083812	-1.129465
H	-4.906682	0.592950	-2.595317
H	-4.673437	3.005064	-2.106178
H	-0.842702	3.528847	-0.530844
H	-3.711410	5.787409	1.705200
H	0.981321	4.690943	0.636447
H	-1.871910	6.970009	2.862579
H	0.482520	6.418905	2.335664

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C16	1.718449
F2	C18	1.333772
F3	C18	1.332687
F4	C18	1.332619
O5	C15	1.343921
O5	C17	1.424397
O6	C15	1.200447
O7	C26	1.367127
O7	C23	1.357208
N8	C20	1.148298
C9	C11	1.523546
C9	C10	1.492556
C9	C12	1.509057
C9	C13	1.509963
C10	C11	1.504241
C10	H32	1.087638
C10	C14	1.479283
C11	C15	1.476300
C11	H33	1.083976
C12	H36	1.087383
C12	H34	1.091280
C12	H35	1.091399
C13	H39	1.090623
C13	H38	1.090555
C13	H37	1.091825
C14	H40	1.083665
C14	C16	1.325691
C16	C18	1.501221
C17	H41	1.094516
C17	C20	1.463732
C17	C19	1.510082
C19	C22	1.389637
C19	C21	1.386267
C21	H42	1.082460
C21	C23	1.390518
C22	H43	1.082529
C22	C24	1.384588
C23	C25	1.388341
C24	H44	1.081639
C24	C25	1.385246
C25	H45	1.081971
C26	C28	1.386503
C26	C27	1.389018
C27	H46	1.082454
C27	C29	1.386046
C28	H47	1.082015
C28	C30	1.386356
C29	H48	1.081767
C29	C31	1.387292
C30	H49	1.081857
C30	C31	1.386569
C31	H50	1.081422

Total SCF energy

	Value	Units
Total Energy	-1928.16257611	Eh
Nuclear Repulsion	3159.20759142	Eh
Electronic Energy	-5087.37016753	Eh
One Electron Energy	-8925.09644798	Eh
Two Electron Energy	3837.72628045	Eh
Potential Energy	-3849.84638074	Eh
Kinetic Energy	1921.68380463	Eh
Virial Ratio	2.00337140
Dispersion correction	-0.026781810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.31749	27.83169	0.51420
y	40.36483	-38.90885	1.45598
z	-16.28518	14.82701	-1.45817
μ [Debye]			5.39828

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16257611	Eh
Final Single Point Energy	-1928.18935792
Nuclear Repulsion	3159.20759142	Eh
Dispersion correction	-0.026781810	Eh

Report data

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